# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 19:16:59 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 Q7B  Q7B  '(1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid'  ligand  37  20  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q7B
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 Q7B  CAJ  C  CR16   0  -0.290   8.2862  10.2501  37.2995
 Q7B  CAI  C  CR16   0  -0.287   7.4330  10.4208  38.3787
 Q7B  CAH  C  CR6    0   0.079   6.4787  11.4367  38.3853
 Q7B  CAT  C  CH3    0  -0.720   5.5258  11.6018  39.5339
 Q7B  CAG  C  CR16   0  -0.291   6.4241  12.2734  37.2753
 Q7B  CAL  C  CR16   0  -0.274   7.2835  12.1046  36.1966
 Q7B  CAK  C  CR6    0   0.110   8.2293  11.0852  36.1839
 Q7B  CAM  C  CH2    0  -0.491   9.1753  10.8384  35.0344
 Q7B  CAO  C  CT     0  -0.165   9.0177  11.7396  33.8346
 Q7B  CAQ  C  C      0   0.433   9.5098  13.1838  33.9873
 Q7B  OAS  O  OC    -1  -0.588  10.1695  13.4354  35.0143
 Q7B  OAR  O  O      0  -0.601   9.2345  13.9789  33.0655
 Q7B  CAN  C  CH2    0  -0.492   9.2231  11.1187  32.4795
 Q7B  CAP  C  CH1    0  -0.320   7.8442  11.5072  32.8931
 Q7B  CAD  C  C      0   0.198   6.7611  10.5353  33.1851
 Q7B  CAC  C  C1     0  -0.312   5.4833  11.0319  33.4550
 Q7B  CAB  C  C1     0  -0.243   4.4267  10.1855  33.7526
 Q7B  CAA  C  C1     0  -0.277   4.6234   8.8103  33.7870
 Q7B  CAF  C  C1     0  -0.237   5.8837   8.3000  33.5086
 Q7B  CAE  C  C1     0  -0.344   6.9377   9.1527  33.2043
 Q7B  H1   H  HCR6   0   0.235   9.0140   9.4458  37.3251
 Q7B  H2   H  HCR6   0   0.236   7.5093   9.7526  39.2291
 Q7B  H3   H  HCH3   0   0.242   4.6262  10.9991  39.3901
 Q7B  H4   H  HCH3   0   0.238   5.9750  11.2883  40.4762
 Q7B  H5   H  HCH3   0   0.239   5.2041  12.6374  39.6426
 Q7B  H6   H  HCR6   0   0.235   5.6977  13.0782  37.2486
 Q7B  H7   H  HCR6   0   0.243   7.1948  12.7731  35.3505
 Q7B  H8   H  HCH2   0   0.233   9.0654   9.7926  34.7343
 Q7B  H9   H  HCH2   0   0.246  10.2023  10.9214  35.3983
 Q7B  H11  H  HCH2   0   0.244   9.4838  10.0670  32.4444
 Q7B  H12  H  HCH2   0   0.248   9.6977  11.7144  31.7103
 Q7B  H13  H  HCH1   0   0.248   7.4795  12.4245  32.4446
 Q7B  H14  H  H      0   0.243   5.3207  12.1033  33.4356
 Q7B  H15  H  H      0   0.247   3.4479  10.6001  33.9588
 Q7B  H16  H  H      0   0.247   3.8022   8.1450  34.0205
 Q7B  H17  H  H      0   0.248   6.0495   7.2300  33.5201
 Q7B  H18  H  H      0   0.241   7.9055   8.7244  32.9758

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 Q7B  CAN  CAP  single    1.491  0.020  1.491
 Q7B  CAN  CAO  single    1.505  0.020  1.505
 Q7B  CAE  CAF  aromatic  1.390  0.020  1.390
 Q7B  CAE  CAD  aromatic  1.394  0.020  1.394
 Q7B  CAF  CAA  aromatic  1.388  0.020  1.388
 Q7B  CAP  CAD  single    1.484  0.020  1.484
 Q7B  CAP  CAO  single    1.522  0.020  1.522
 Q7B  CAD  CAC  aromatic  1.397  0.020  1.397
 Q7B  CAA  CAB  aromatic  1.390  0.020  1.390
 Q7B  CAC  CAB  aromatic  1.386  0.020  1.386
 Q7B  OAR  CAQ  deloc     1.248  0.020  1.248
 Q7B  CAO  CAQ  single    1.533  0.020  1.533
 Q7B  CAO  CAM  single    1.509  0.020  1.509
 Q7B  CAQ  OAS  deloc     1.246  0.020  1.246
 Q7B  CAM  CAK  single    1.509  0.020  1.509
 Q7B  CAL  CAK  aromatic  1.391  0.020  1.391
 Q7B  CAL  CAG  aromatic  1.389  0.020  1.389
 Q7B  CAK  CAJ  aromatic  1.395  0.020  1.395
 Q7B  CAG  CAH  aromatic  1.391  0.020  1.391
 Q7B  CAJ  CAI  aromatic  1.386  0.020  1.386
 Q7B  CAH  CAI  aromatic  1.394  0.020  1.394
 Q7B  CAH  CAT  single    1.502  0.020  1.502
 Q7B  CAJ  H1   single    0.930  0.020  1.080
 Q7B  CAI  H2   single    0.930  0.020  1.080
 Q7B  CAT  H3   single    0.970  0.020  1.090
 Q7B  CAT  H4   single    0.970  0.020  1.090
 Q7B  CAT  H5   single    0.970  0.020  1.090
 Q7B  CAG  H6   single    0.930  0.020  1.080
 Q7B  CAL  H7   single    0.930  0.020  1.080
 Q7B  CAM  H8   single    0.970  0.020  1.090
 Q7B  CAM  H9   single    0.970  0.020  1.090
 Q7B  CAN  H11  single    0.970  0.020  1.090
 Q7B  CAN  H12  single    0.970  0.020  1.090
 Q7B  CAP  H13  single    0.970  0.020  1.090
 Q7B  CAC  H14  single    0.930  0.020  1.080
 Q7B  CAB  H15  single    0.930  0.020  1.080
 Q7B  CAA  H16  single    0.930  0.020  1.080
 Q7B  CAF  H17  single    0.930  0.020  1.080
 Q7B  CAE  H18  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 Q7B  H1   CAJ  CAK  119.35  3.000
 Q7B  H1   CAJ  CAI  119.06  3.000
 Q7B  CAK  CAJ  CAI  121.59  3.000
 Q7B  H2   CAI  CAH  119.58  3.000
 Q7B  H2   CAI  CAJ  119.43  3.000
 Q7B  CAH  CAI  CAJ  120.98  3.000
 Q7B  CAG  CAH  CAT  121.29  3.000
 Q7B  CAT  CAH  CAI  121.22  3.000
 Q7B  CAG  CAH  CAI  117.48  3.000
 Q7B  H5   CAT  H4   107.98  3.000
 Q7B  H5   CAT  H3   107.12  3.000
 Q7B  H4   CAT  H3   107.13  3.000
 Q7B  H5   CAT  CAH  111.60  3.000
 Q7B  H4   CAT  CAH  111.60  3.000
 Q7B  H3   CAT  CAH  111.18  3.000
 Q7B  H6   CAG  CAL  119.03  3.000
 Q7B  H6   CAG  CAH  119.49  3.000
 Q7B  CAL  CAG  CAH  121.48  3.000
 Q7B  H7   CAL  CAK  120.10  3.000
 Q7B  H7   CAL  CAG  118.77  3.000
 Q7B  CAK  CAL  CAG  121.12  3.000
 Q7B  CAM  CAK  CAL  123.59  3.000
 Q7B  CAL  CAK  CAJ  117.35  3.000
 Q7B  CAM  CAK  CAJ  119.06  3.000
 Q7B  H9   CAM  H8   104.98  3.000
 Q7B  H9   CAM  CAO  108.52  3.000
 Q7B  H8   CAM  CAO  110.02  3.000
 Q7B  H9   CAM  CAK  108.85  3.000
 Q7B  H8   CAM  CAK  107.61  3.000
 Q7B  CAO  CAM  CAK  116.26  3.000
 Q7B  CAP  CAO  CAN   59.02  3.000
 Q7B  CAP  CAO  CAQ  116.92  3.000
 Q7B  CAN  CAO  CAQ  115.75  3.000
 Q7B  CAQ  CAO  CAM  116.74  3.000
 Q7B  CAP  CAO  CAM  118.76  3.000
 Q7B  CAN  CAO  CAM  117.09  3.000
 Q7B  OAR  CAQ  OAS  126.64  3.000
 Q7B  OAS  CAQ  CAO  116.23  3.000
 Q7B  OAR  CAQ  CAO  117.11  3.000
 Q7B  H12  CAN  H11  113.91  3.000
 Q7B  H12  CAN  CAP  117.34  3.000
 Q7B  H11  CAN  CAP  118.96  3.000
 Q7B  H12  CAN  CAO  118.22  3.000
 Q7B  H11  CAN  CAO  117.54  3.000
 Q7B  CAP  CAN  CAO   61.08  3.000
 Q7B  H13  CAP  CAD  112.95  3.000
 Q7B  H13  CAP  CAN  114.63  3.000
 Q7B  CAD  CAP  CAN  123.97  3.000
 Q7B  H13  CAP  CAO  112.70  3.000
 Q7B  CAD  CAP  CAO  122.74  3.000
 Q7B  CAN  CAP  CAO   59.90  3.000
 Q7B  CAE  CAD  CAC  117.75  3.000
 Q7B  CAC  CAD  CAP  118.20  3.000
 Q7B  CAE  CAD  CAP  124.04  3.000
 Q7B  H14  CAC  CAB  119.54  3.000
 Q7B  H14  CAC  CAD  119.02  3.000
 Q7B  CAB  CAC  CAD  121.44  3.000
 Q7B  H15  CAB  CAA  120.14  3.000
 Q7B  H15  CAB  CAC  119.74  3.000
 Q7B  CAA  CAB  CAC  120.11  3.000
 Q7B  H16  CAA  CAF  120.41  3.000
 Q7B  H16  CAA  CAB  120.41  3.000
 Q7B  CAF  CAA  CAB  119.17  3.000
 Q7B  H17  CAF  CAE  119.51  3.000
 Q7B  H17  CAF  CAA  120.02  3.000
 Q7B  CAE  CAF  CAA  120.47  3.000
 Q7B  H18  CAE  CAF  118.78  3.000
 Q7B  H18  CAE  CAD  120.18  3.000
 Q7B  CAF  CAE  CAD  121.04  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 Q7B  CONST_01  CAG  CAL  CAK  CAJ     0.00   0.0  0
 Q7B  CONST_02  CAG  CAH  CAI  CAJ     0.00   0.0  0
 Q7B  CONST_03  CAL  CAK  CAJ  CAI     0.00   0.0  0
 Q7B  CONST_04  CAL  CAG  CAH  CAI     0.00   0.0  0
 Q7B  CONST_05  CAK  CAL  CAG  CAH     0.00   0.0  0
 Q7B  CONST_06  CAK  CAJ  CAI  CAH     0.00   0.0  0
 Q7B  CONST_07  CAA  CAF  CAE  CAD     0.00   0.0  0
 Q7B  CONST_08  CAA  CAB  CAC  CAD     0.00   0.0  0
 Q7B  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 Q7B  CONST_10  CAF  CAA  CAB  CAC     0.00   0.0  0
 Q7B  CONST_11  CAE  CAF  CAA  CAB     0.00   0.0  0
 Q7B  CONST_12  CAE  CAD  CAC  CAB     0.00   0.0  0
 Q7B  CONST_13  CAF  CAE  CAD  CAP   180.00   0.0  0
 Q7B  CONST_14  CAB  CAC  CAD  CAP   180.00   0.0  0
 Q7B  CONST_15  CAT  CAH  CAI  CAJ   180.00   0.0  0
 Q7B  CONST_16  CAM  CAK  CAJ  CAI   180.00   0.0  0
 Q7B  CONST_17  CAL  CAG  CAH  CAT   180.00   0.0  0
 Q7B  CONST_18  CAM  CAK  CAL  CAG   180.00   0.0  0
 Q7B  CONST_19  H7   CAL  CAK  CAJ   180.00   0.0  0
 Q7B  CONST_20  H6   CAG  CAH  CAI   180.00   0.0  0
 Q7B  CONST_21  H1   CAJ  CAI  CAH   180.00   0.0  0
 Q7B  CONST_22  H2   CAI  CAH  CAG   180.00   0.0  0
 Q7B  CONST_23  H18  CAE  CAD  CAP     0.00   0.0  0
 Q7B  CONST_24  H14  CAC  CAD  CAP     0.00   0.0  0
 Q7B  CONST_25  H17  CAF  CAE  CAD   180.00   0.0  0
 Q7B  CONST_26  H15  CAB  CAC  CAD   180.00   0.0  0
 Q7B  CONST_27  H16  CAA  CAB  CAC   180.00   0.0  0
 Q7B  Var_01    CAD  CAP  CAN  CAO  -111.29  30.0  1
 Q7B  Var_02    CAE  CAD  CAP  CAO   -68.32  30.0  2
 Q7B  Var_03    CAO  CAM  CAK  CAJ   177.34  30.0  2
 Q7B  Var_04    CAN  CAO  CAM  CAK  -142.99  30.0  2
 Q7B  Var_05    CAP  CAN  CAO  CAM   108.86  30.0  1
 Q7B  Var_06    H3   CAT  CAH  CAI   -88.12  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 Q7B  chir_01  CAO  CAP  CAQ  CAM  both
 Q7B  chir_02  CAP  CAO  CAD  CAN  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 Q7B  plan-1  CAJ  0.020
 Q7B  plan-1  CAI  0.020
 Q7B  plan-1  CAH  0.020
 Q7B  plan-1  CAT  0.020
 Q7B  plan-1  CAG  0.020
 Q7B  plan-1  CAL  0.020
 Q7B  plan-1  CAK  0.020
 Q7B  plan-1  CAM  0.020
 Q7B  plan-1  H1   0.020
 Q7B  plan-1  H2   0.020
 Q7B  plan-1  H6   0.020
 Q7B  plan-1  H7   0.020
 Q7B  plan-2  CAP  0.020
 Q7B  plan-2  CAD  0.020
 Q7B  plan-2  CAC  0.020
 Q7B  plan-2  CAB  0.020
 Q7B  plan-2  CAA  0.020
 Q7B  plan-2  CAF  0.020
 Q7B  plan-2  CAE  0.020
 Q7B  plan-2  H14  0.020
 Q7B  plan-2  H15  0.020
 Q7B  plan-2  H16  0.020
 Q7B  plan-2  H17  0.020
 Q7B  plan-2  H18  0.020
 Q7B  plan-3  CAO  0.020
 Q7B  plan-3  CAQ  0.020
 Q7B  plan-3  OAS  0.020
 Q7B  plan-3  OAR  0.020

